Author

# Joseph O. Hirschfelder

Other affiliations: University of California, Santa Barbara, United States Atomic Energy Commission

Bio: Joseph O. Hirschfelder is an academic researcher from University of Wisconsin-Madison. The author has contributed to research in topics: Wave function & Intermolecular force. The author has an hindex of 52, co-authored 162 publications receiving 32490 citations. Previous affiliations of Joseph O. Hirschfelder include University of California, Santa Barbara & United States Atomic Energy Commission.

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01 Jan 1954

TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز

Abstract: Molecular theory of gases and liquids , Molecular theory of gases and liquids , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی

11,807 citations

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603 citations

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TL;DR: Perturbation theory is designed to deal systematically with the effects of small perturbations on physical systems when the effects are mathematically too difficult to calculate exactly, and the properties of the unperturbed system are known as mentioned in this paper.

Abstract: Publisher Summary The purpose of this chapter is to provide information on the recent developments in perturbation theory. In recent years, there is a great increase of interest in the application of perturbation theory to the fundamental problems of quantum chemistry. Perturbation theory is designed to deal systematically with the effects of small perturbations on physical systems when the effects of the perturbations are mathematically too difficult to calculate exactly, and the properties of the unperturbed system are known. The new applications have been mainly to atoms where the reciprocal of the atomic number, l/Z, provides a natural perturbation parameter. These may be divided into two groups. The first consists of calculations of energy levels, and is a natural outgrowth of Hylleraas's classic work on the 1/Z expansion for two-electron atoms. The applications in the second group are to the calculation of expectation values and other properties of atoms and molecules, and are of much more recent origin. There are two principal reasons for the success of these new applications: (1) sufficient accuracy is frequently obtained from knowledge of a first-order perturbed wave function, and (2) a great advantage of perturbation theory is that the functional form of the perturbed wave function is shaped by the perturbation itself.

551 citations

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TL;DR: In this paper, an extension of the work of Chapman and Cowling is presented, showing that the variational principle of the Enskog procedure can be justified on the basis of variational principles for a large class of problems.

Abstract: Equations are derived for the viscosity, ordinary (pressure) diffusion, and thermal diffusion of multicomponent mixtures of gases. The ordinary diffusion velocities are expressed in terms of the usual diffusion coefficients for binary mixtures. The analysis is an extension of the work of Chapman and Cowling. It is shown that the Chapman‐Cowling and Enskog procedure can be justified on the basis of a variational principle. This variational principle should be generally applicable to a large class of problems.

380 citations

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TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.

Abstract: A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy. It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here.

19,483 citations

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15,091 citations

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TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.

Abstract: 6.2.2. Definition of Effective Properties 3064 6.3. Response Properties to Magnetic Fields 3066 6.3.1. Nuclear Shielding 3066 6.3.2. Indirect Spin−Spin Coupling 3067 6.3.3. EPR Parameters 3068 6.4. Properties of Chiral Systems 3069 6.4.1. Electronic Circular Dichroism (ECD) 3069 6.4.2. Optical Rotation (OR) 3069 6.4.3. VCD and VROA 3070 7. Continuum and Discrete Models 3071 7.1. Continuum Methods within MD and MC Simulations 3072

13,286 citations

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TL;DR: In this article, a particle which is caught in a potential hole and which, through the shuttling action of Brownian motion, can escape over a potential barrier yields a suitable model for elucidating the applicability of the transition state method for calculating the rate of chemical reactions.

7,289 citations

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TL;DR: GOLD (Genetic Optimisation for Ligand Docking) is an automated ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding.

5,882 citations